GENERAL INFO

Title: 000011440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.435434184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3771 1.2882 0.0647 3.6151

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2521 -80.0939 -85.2133 0.8820 -0.0059 0.1270

JOB |

Energies

Energy Value Units
SCF Done: -652.435432150 Eh
Zero-point correction 0.226036 Eh
Thermal correction to Energy 0.240618 Eh
Thermal correction to Enthalpy 0.241563 Eh
Thermal correction to Gibbs Free Energy 0.184287 Eh
Sum of electronic and zero-point Energies -652.209397 Eh
Sum of electronic and thermal Energies -652.194814 Eh
Sum of electronic and thermal Enthalpies -652.193869 Eh
Sum of electronic and thermal Free Energies -652.251145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4282 -1.1471 -0.0020 3.6150

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4746 -80.2767 -85.2153 -0.6688 -0.0632 -0.0059

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